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PUBCHEM-ZINC05396707

 MMsINC code: MMs03257495
Type: Tautomer
Formula: C23H31NO5
SMILES:   Oc1ccc(cc1)C1C(C(OC(C)(C)C)=O)C(=NC(=C)C1C(OC(C)(C)C)=O)C
InChI:   InChI=1/C23H31NO5/c1-13-17(20(26)28-22(3,4)5)19(15-9-11-16(25)12-10-15)18(14(2)24-13)21(27)29-23(6,7)8/h9-12,17-19,25H,1H2,2-8H3/t17-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=223.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.503 g/mol  logS: -4.36918  SlogP: 4.3798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192096  Sterimol/B1: 2.95278  Sterimol/B2: 4.4011  Sterimol/B3: 4.79715
  Sterimol/B4: 8.9761  Sterimol/L: 14.6528 
 
 Surface and Volume Properties
  Accessible surface: 628.885  Positive charged surface: 425.219  Negative charged surface: 203.666  Volume: 394.625
  Hydrophobic surface: 462.85  Hydrophilic surface: 166.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03257492
PUBCHEM-ZINC05396707